Changes
On August 11, 2022 at 1:03:59 PM +1000,
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Changed title to Muraymycin-MraY complex in lipid bilayer (previously muramycin-mray-dppc_2_of_2)
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Updated description of Muraymycin-MraY complex in lipid bilayer to
Muraymycin in complex with MraY from Aquifex aeolicus embeded in a DPPC lipid bilayer ChemMedChem 2020, 15, 1429 – 1438
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Added the following tags to Muraymycin-MraY complex in lipid bilayer
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Added resource System_noWat.pdb to Muraymycin-MraY complex in lipid bilayer
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Added resource md01.gro to Muraymycin-MraY complex in lipid bilayer
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Added resource LIG.itp to Muraymycin-MraY complex in lipid bilayer
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Added resource DPPC_512.gro to Muraymycin-MraY complex in lipid bilayer
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Added resource System.gro to Muraymycin-MraY complex in lipid bilayer
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Added resource md01.edr to Muraymycin-MraY complex in lipid bilayer
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Added resource Protein.itp to Muraymycin-MraY complex in lipid bilayer
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Added resource md01.mdp to Muraymycin-MraY complex in lipid bilayer
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Added resource System.top to Muraymycin-MraY complex in lipid bilayer
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Added resource DPPC.itp to Muraymycin-MraY complex in lipid bilayer
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n | 14 | "metadata_modified": "2022-08-11T03:03:58.870171", | n | 14 | "metadata_modified": "2022-08-11T03:03:59.086891", |
15 | "name": "muramycin-mray-dppc_2_of_2", | 15 | "name": "muramycin-mray-dppc_2_of_2", | ||
n | 16 | "notes": null, | n | 16 | "notes": "Muraymycin in complex with MraY from Aquifex aeolicus |
17 | embeded in a DPPC lipid bilayer ChemMedChem 2020, 15, 1429 \u2013 | ||||
18 | 1438", | ||||
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21 | "created": "2022-01-21T07:09:21.992540", | 23 | "created": "2022-01-21T07:09:21.992540", | ||
22 | "description": "Our research encompasses:\r\n\u2022\tDevelopment | 24 | "description": "Our research encompasses:\r\n\u2022\tDevelopment | ||
23 | and validation of force field parameters for bio and organic molecules | 25 | and validation of force field parameters for bio and organic molecules | ||
24 | and their applications in structure validation and drug | 26 | and their applications in structure validation and drug | ||
25 | design\r\n\u2022\tValidation of how a drug molecule binds to its | 27 | design\r\n\u2022\tValidation of how a drug molecule binds to its | ||
26 | therapeutic target at an atomic level\r\n\u2022\tMolecular Dynamics | 28 | therapeutic target at an atomic level\r\n\u2022\tMolecular Dynamics | ||
27 | Simulations, Quantum Mechanical and Free Energy Calculations to | 29 | Simulations, Quantum Mechanical and Free Energy Calculations to | ||
28 | reconcile, complement and guide experiments\r\n\u2022\tFree energy | 30 | reconcile, complement and guide experiments\r\n\u2022\tFree energy | ||
29 | calculations in drug design", | 31 | calculations in drug design", | ||
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44 | "state": "active", | 287 | "state": "active", | ||
t | 45 | "tags": [], | t | 288 | "tags": [ |
46 | "title": "muramycin-mray-dppc_2_of_2", | 289 | { | ||
290 | "display_name": "54A7", | ||||
291 | "id": "186c2258-e1ec-4d82-943e-14c6c00ec855", | ||||
292 | "name": "54A7", | ||||
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295 | }, | ||||
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302 | }, | ||||
303 | { | ||||
304 | "display_name": "MraY Protein", | ||||
305 | "id": "196b172c-00a8-43ba-8f8c-63e8f255f05a", | ||||
306 | "name": "MraY Protein", | ||||
307 | "state": "active", | ||||
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310 | { | ||||
311 | "display_name": "Muraymycin", | ||||
312 | "id": "25e91985-b983-4c3e-ba60-bff0c280bb17", | ||||
313 | "name": "Muraymycin", | ||||
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317 | { | ||||
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330 | }, | ||||
331 | { | ||||
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337 | }, | ||||
338 | { | ||||
339 | "display_name": "barostat is Berendsen", | ||||
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342 | "state": "active", | ||||
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344 | }, | ||||
345 | { | ||||
346 | "display_name": "lipid bilayer DPPC", | ||||
347 | "id": "4a66bb1e-6058-451e-8094-33f2f6fef4a2", | ||||
348 | "name": "lipid bilayer DPPC", | ||||
349 | "state": "active", | ||||
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351 | }, | ||||
352 | { | ||||
353 | "display_name": "replicate-2 of 2", | ||||
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358 | }, | ||||
359 | { | ||||
360 | "display_name": "solvent-H2O", | ||||
361 | "id": "a21b0566-4486-494c-b670-aad8031d7c4e", | ||||
362 | "name": "solvent-H2O", | ||||
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365 | }, | ||||
366 | { | ||||
367 | "display_name": "thermostat is Berendsen", | ||||
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369 | "name": "thermostat is Berendsen", | ||||
370 | "state": "active", | ||||
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372 | } | ||||
373 | ], | ||||
374 | "title": "Muraymycin-MraY complex in lipid bilayer", | ||||
47 | "type": "dataset", | 375 | "type": "dataset", | ||
48 | "url": null, | 376 | "url": null, | ||
49 | "version": null | 377 | "version": null | ||
50 | } | 378 | } |